(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one

C12H18O5 — CID 93476671

IUPAC(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+/t8-,9+,10-,11+/m1/s1
InChIKeyOQISWJYJRSDORX-MTQITTIQSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds3

About (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one

(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one (PubChem CID 93476671) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
PubChem CID93476671
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+/t8-,9+,10-,11+/m1/s1
InChIKeyOQISWJYJRSDORX-MTQITTIQSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one with MolForge

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Related Compounds

(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11265073
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aR,5R,6S,6aR)-5-[(Z)-2-bromo-2-nitroethenyl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134921051
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
CID 100982034
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 14412625
5-[(E)-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethenyl]-1,3-thiazol-2-amine
CID 5384459

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one (CID 93476671) is (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one is CO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1/C=C/C(C)=O.
What is the InChIKey of (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
The InChIKey is OQISWJYJRSDORX-MTQITTIQSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)5-6-8-9(14-4)10-11(15-8)17-12(2,3)16-10/h5-6,8-11H,1-4H3/b6-5+/t8-,9+,10-,11+/m1/s1.
What are the key properties of (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one?
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one is sourced from PubChem (CID 93476671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).